3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

C25H21BrN4OS2 — CID 100726839

About 3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 100726839) has the molecular formula C25H21BrN4OS2 and a molecular weight of 537.51 g/mol. Its IUPAC name is 3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• PubChem CID: 100726839
• Molecular Formula: C25H21BrN4OS2
• Molecular Weight: 537.51 g/mol
• Exact Mass: 536.03
• IUPAC Name: 3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• SMILES: O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(Br)cs1)Nc1cccc2ccccc12
• InChI: InChI=1S/C25H21BrN4OS2/c26-17-14-21(33-15-17)24-23(20-9-3-4-12-27-20)29-25(32)30(24)13-11-22(31)28-19-10-5-7-16-6-1-2-8-18(16)19/h1-10,12,14-15,23-24H,11,13H2,(H,28,31)(H,29,32)/t23-,24+/m0/s1
• InChIKey: CMISFGIWVOUDBZ-BJKOFHAPSA-N
• XLogP: 6.06
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The IUPAC name of 3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (CID 100726839) is 3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

What is the SMILES notation for 3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The canonical SMILES for 3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(Br)cs1)Nc1cccc2ccccc12.

What is the InChIKey of 3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The InChIKey is CMISFGIWVOUDBZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H21BrN4OS2/c26-17-14-21(33-15-17)24-23(20-9-3-4-12-27-20)29-25(32)30(24)13-11-22(31)28-19-10-5-7-16-6-1-2-8-18(16)19/h1-10,12,14-15,23-24H,11,13H2,(H,28,31)(H,29,32)/t23-,24+/m0/s1.

What are the key properties of 3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 537.51 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 100726839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).